[(2S,3R,4S,5S,6R)-2-[[(1R,15S,16S,17S)-16-ethenyl-4-hydroxy-5-methoxy-11-oxo-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-15-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Details

• Internal ID: c35eb451-87d3-4084-b71c-fc17cc181c0f
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[[(1R,15S,16S,17S)-16-ethenyl-4-hydroxy-5-methoxy-11-oxo-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-15-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OC3C(C4CC5C6=CC(=C(C=C6CCN5C(=O)C4=CO3)OC)O)C=C)CO)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@@H]4C[C@@H]5C6=CC(=C(C=C6CCN5C(=O)C4=CO3)OC)O)C=C)CO)O)O
• InChI: InChI=1S/C36H41NO14/c1-5-19-21-13-23-20-14-24(39)25(45-2)12-18(20)8-9-37(23)34(44)22(21)16-48-35(19)51-36-33(32(43)31(42)28(15-38)49-36)50-29(40)7-6-17-10-26(46-3)30(41)27(11-17)47-4/h5-7,10-12,14,16,19,21,23,28,31-33,35-36,38-39,41-43H,1,8-9,13,15H2,2-4H3/b7-6+/t19-,21-,23+,28+,31+,32-,33+,35-,36-/m0/s1
• InChI Key: QLGORWJUSCXFTL-TVDJCDROSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₁NO₁₄
• Molecular Weight: 711.70 g/mol
• Exact Mass: 711.25270498 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 2.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.19%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.56%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.85%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.71%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.37%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	95.47%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.87%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.21%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.90%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.88%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.26%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.29%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	86.26%	91.19%
CHEMBL1951	P21397	Monoamine oxidase A	85.20%	91.49%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.01%	89.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.80%	100.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.65%	80.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.76%	99.17%
CHEMBL2056	P21728	Dopamine D1 receptor	82.72%	91.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.51%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.18%	96.95%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.99%	90.24%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.10%	91.03%
CHEMBL4208	P20618	Proteasome component C5	80.89%	90.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.74%	95.83%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.56%	98.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.36%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.24%	94.33%

Plants that contains it

• Chamaecyparis obtusa
• Cryptomeria japonica

Cross-Links

• PubChem: 163079009
• LOTUS: LTS0074234
• wikiData: Q104954147